2-(2-butoxy-3,3,3-trifluoropropoxy)hexane

C13H25F3O2 — CID 58185816

IUPAC2-(2-butoxy-3,3,3-trifluoropropoxy)hexane
SMILESCCCCOC(COC(C)CCCC)C(F)(F)F
InChIInChI=1S/C13H25F3O2/c1-4-6-8-11(3)18-10-12(13(14,15)16)17-9-7-5-2/h11-12H,4-10H2,1-3H3
InChIKeyVNQIFKCSNNFKTG-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.33
Rot. Bonds10

About 2-(2-butoxy-3,3,3-trifluoropropoxy)hexane

2-(2-butoxy-3,3,3-trifluoropropoxy)hexane (PubChem CID 58185816) has the molecular formula C13H25F3O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(2-butoxy-3,3,3-trifluoropropoxy)hexane.

Molecular Properties

Compound Name2-(2-butoxy-3,3,3-trifluoropropoxy)hexane
PubChem CID58185816
Molecular FormulaC13H25F3O2
Molecular Weight270.33 g/mol
Exact Mass270.18
IUPAC Name2-(2-butoxy-3,3,3-trifluoropropoxy)hexane
SMILESCCCCOC(COC(C)CCCC)C(F)(F)F
InChIInChI=1S/C13H25F3O2/c1-4-6-8-11(3)18-10-12(13(14,15)16)17-9-7-5-2/h11-12H,4-10H2,1-3H3
InChIKeyVNQIFKCSNNFKTG-UHFFFAOYSA-N
XLogP4.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxy-3,3,3-trifluoropropoxy)hexane?
The IUPAC name of 2-(2-butoxy-3,3,3-trifluoropropoxy)hexane (CID 58185816) is 2-(2-butoxy-3,3,3-trifluoropropoxy)hexane.
What is the SMILES notation for 2-(2-butoxy-3,3,3-trifluoropropoxy)hexane?
The canonical SMILES for 2-(2-butoxy-3,3,3-trifluoropropoxy)hexane is CCCCOC(COC(C)CCCC)C(F)(F)F.
What is the InChIKey of 2-(2-butoxy-3,3,3-trifluoropropoxy)hexane?
The InChIKey is VNQIFKCSNNFKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3O2/c1-4-6-8-11(3)18-10-12(13(14,15)16)17-9-7-5-2/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-(2-butoxy-3,3,3-trifluoropropoxy)hexane?
2-(2-butoxy-3,3,3-trifluoropropoxy)hexane has a molecular weight of 270.33 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxy-3,3,3-trifluoropropoxy)hexane is sourced from PubChem (CID 58185816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).